tris(4-methyl-2H-triazole);tris(5-methyl-1H-1,2,4-triazole)

C18H30N18 — CID 159123240

IUPACtris(4-methyl-2H-triazole);tris(5-methyl-1H-1,2,4-triazole)
SMILESCc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1ncn[nH]1.Cc1ncn[nH]1.Cc1ncn[nH]1
InChIInChI=1S/6C3H5N3/c3*1-3-4-2-5-6-3;3*1-3-2-4-6-5-3/h6*2H,1H3,(H,4,5,6)
InChIKeyKFYPIZOAOYOZGX-UHFFFAOYSA-N
MW498.56 g/mol
LogP0.68
Rot. Bonds

About tris(4-methyl-2H-triazole);tris(5-methyl-1H-1,2,4-triazole)

tris(4-methyl-2H-triazole);tris(5-methyl-1H-1,2,4-triazole) (PubChem CID 159123240) has the molecular formula C18H30N18 and a molecular weight of 498.56 g/mol. Its IUPAC name is tris(4-methyl-2H-triazole);tris(5-methyl-1H-1,2,4-triazole).

Molecular Properties

Compound Nametris(4-methyl-2H-triazole);tris(5-methyl-1H-1,2,4-triazole)
PubChem CID159123240
Molecular FormulaC18H30N18
Molecular Weight498.56 g/mol
Exact Mass498.29
IUPAC Nametris(4-methyl-2H-triazole);tris(5-methyl-1H-1,2,4-triazole)
SMILESCc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1ncn[nH]1.Cc1ncn[nH]1.Cc1ncn[nH]1
InChIInChI=1S/6C3H5N3/c3*1-3-4-2-5-6-3;3*1-3-2-4-6-5-3/h6*2H,1H3,(H,4,5,6)
InChIKeyKFYPIZOAOYOZGX-UHFFFAOYSA-N
XLogP0.68
TPSA249.42 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500498.56
LogP ≤ 50.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tris(4-methyl-2H-triazole);tris(5-methyl-1H-1,2,4-triazole)?
The IUPAC name of tris(4-methyl-2H-triazole);tris(5-methyl-1H-1,2,4-triazole) (CID 159123240) is tris(4-methyl-2H-triazole);tris(5-methyl-1H-1,2,4-triazole).
What is the SMILES notation for tris(4-methyl-2H-triazole);tris(5-methyl-1H-1,2,4-triazole)?
The canonical SMILES for tris(4-methyl-2H-triazole);tris(5-methyl-1H-1,2,4-triazole) is Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1ncn[nH]1.Cc1ncn[nH]1.Cc1ncn[nH]1.
What is the InChIKey of tris(4-methyl-2H-triazole);tris(5-methyl-1H-1,2,4-triazole)?
The InChIKey is KFYPIZOAOYOZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/6C3H5N3/c3*1-3-4-2-5-6-3;3*1-3-2-4-6-5-3/h6*2H,1H3,(H,4,5,6).
What are the key properties of tris(4-methyl-2H-triazole);tris(5-methyl-1H-1,2,4-triazole)?
tris(4-methyl-2H-triazole);tris(5-methyl-1H-1,2,4-triazole) has a molecular weight of 498.56 g/mol, XLogP of 0.68, 0 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methyl-2H-triazole);tris(5-methyl-1H-1,2,4-triazole) is sourced from PubChem (CID 159123240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).